PubChemLite - Schembl2840461 (C40H54O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=O)C(C(C2(C)C)O)O)C)/C)/C

InChI

InChI=1S/C40H54O3/c1-28(18-13-20-30(3)23-25-34-32(5)22-15-27-39(34,7)8)16-11-12-17-29(2)19-14-21-31(4)24-26-35-33(6)36(41)37(42)38(43)40(35,9)10/h11-14,16-21,23-26,37-38,42-43H,15,22,27H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,28-16+,29-17+,30-20+,31-21+

InChIKey

ATZSDDALXBKOQD-OAFLIELJSA-N

Compound name

5,6-dihydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	583.41458	238.7
[M+Na]+	605.39652	240.0
[M-H]-	581.40002	239.5
[M+NH4]+	600.44112	245.8
[M+K]+	621.37046	229.5
[M+H-H2O]+	565.40456	233.7
[M+HCOO]-	627.40550	244.3
[M+CH3COO]-	641.42115	259.9
[M+Na-2H]-	603.38197	224.2
[M]+	582.40675	235.6
[M]-	582.40785	235.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.41458

238.7

[M+Na]+

605.39652

240.0

[M-H]-

581.40002

239.5

[M+NH4]+

600.44112

245.8

[M+K]+

621.37046

229.5

[M+H-H2O]+

565.40456

233.7

[M+HCOO]-

627.40550

244.3

[M+CH3COO]-

641.42115

259.9

[M+Na-2H]-

603.38197

224.2

[M]+

582.40675

235.6

[M]-

582.40785

235.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl2840461

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe